N-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide

C17H12IN3O3S — CID 26834190

IUPACN-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)Nc3nc(-c4ccc(I)o4)ns3)c(C)c2c1
InChIInChI=1S/C17H12IN3O3S/c1-8-3-4-11-10(7-8)9(2)14(24-11)16(22)20-17-19-15(21-25-17)12-5-6-13(18)23-12/h3-7H,1-2H3,(H,19,20,21,22)
InChIKeyOQCRPFLEKLZRNA-UHFFFAOYSA-N
MW465.27 g/mol
LogP5.02
Rot. Bonds3

About N-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide

N-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 26834190) has the molecular formula C17H12IN3O3S and a molecular weight of 465.27 g/mol. Its IUPAC name is N-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
PubChem CID26834190
Molecular FormulaC17H12IN3O3S
Molecular Weight465.27 g/mol
Exact Mass464.96
IUPAC NameN-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)Nc3nc(-c4ccc(I)o4)ns3)c(C)c2c1
InChIInChI=1S/C17H12IN3O3S/c1-8-3-4-11-10(7-8)9(2)14(24-11)16(22)20-17-19-15(21-25-17)12-5-6-13(18)23-12/h3-7H,1-2H3,(H,19,20,21,22)
InChIKeyOQCRPFLEKLZRNA-UHFFFAOYSA-N
XLogP5.02
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.27
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-2-carboxamide
CID 9120446
N-(4-acetylphenyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 7464080
5-ethyl-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 19241157
3,6-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
CID 2219584
1-(3,5-dimethyl-1-benzofuran-2-yl)ethanone
CID 15841993
5-chloro-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 7992606
N-cyclopentyl-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 16648842
N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 119058773
N-(2-hydroxy-4-methylphenyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 17473856
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 95749289
N-(7-methoxyquinolin-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 95744990
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 17497621

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide (CID 26834190) is N-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)Nc3nc(-c4ccc(I)o4)ns3)c(C)c2c1.
What is the InChIKey of N-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is OQCRPFLEKLZRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12IN3O3S/c1-8-3-4-11-10(7-8)9(2)14(24-11)16(22)20-17-19-15(21-25-17)12-5-6-13(18)23-12/h3-7H,1-2H3,(H,19,20,21,22).
What are the key properties of N-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
N-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 465.27 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-iodofuran-2-yl)-1,2,4-thiadiazol-5-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26834190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).